CID 58227847

3-(oxan-4-yl)cyclobutan-1-one

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

C1COCCC1C2CC(=O)C2

InChI

InChI=1S/C9H14O2/c10-9-5-8(6-9)7-1-3-11-4-2-7/h7-8H,1-6H2

InChIKey

PCBRXEOVNDUSCL-UHFFFAOYSA-N

Compound name

3-(oxan-4-yl)cyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 154.09938 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	155.10666	124.4
[M+Na]+	177.08860	128.4
[M-H]-	153.09210	130.9
[M+NH4]+	172.13320	137.5
[M+K]+	193.06254	131.8
[M+H-H2O]+	137.09664	113.9
[M+HCOO]-	199.09758	142.9
[M+CH3COO]-	213.11323	178.4
[M+Na-2H]-	175.07405	130.2
[M]+	154.09883	129.1
[M]-	154.09993	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe